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Estarellas, Carolina
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1

Quantum mechanical-based strategies in drug discovery: Find..:

Ginex, Tiziana ; Vázquez, Javier ; Estarellas, Carolina.
Current Opinion in Structural Biology.  87 (2024)  - p. 102870 , 2024
Link: https://doi.org/10.1016/..
 
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2

Structural and dynamic characterization of the hexa-coordin..:

Pesce, Alessandra ; Barmpidi, Katerina ; Dewilde, Sylvia...
Journal of Inorganic Biochemistry.  246 (2023)  - p. 112289 , 2023
Link: https://doi.org/10.1016/..
 
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3

Novel indolic AMPK modulators induce vasodilatation through..:

Sanz-Gómez, Marta ; Aledavood, Elnaz ; Beroiz-Salaverri, Marina...
Scientific Reports.  12 (2022)  1 - p. , 2022
Link: https://doi.org/10.1038/..
 
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4

From Acid Activation Mechanisms of Proton Conduction to Des..:

Aledavood, Elnaz ; Selmi, Beatrice ; Estarellas, Carolina..
Frontiers in Molecular Biosciences.  8 (2022)  - p. , 2022
Link: https://doi.org/10.3389/..
 
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5

Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV..:

Borsatto, Alberto ; Akkad, Obaeda ; Galdadas, Ioannis...
eLife.  11 (2022)  - p. , 2022
Link: https://doi.org/10.7554/..
 
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6

Concurrent mutations in RNA-dependent RNA polymerase and sp..:

Ilmjärv, Sten ; Abdul, Fabien ; Acosta-Gutiérrez, Silvia...
Scientific Reports.  11 (2021)  1 - p. , 2021
Link: https://doi.org/10.1038/..
 
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7

Holistic approach to anti-knock agents: A high-throughput s..:

Viayna, Antonio ; Ghashghaei, Ouldouz ; Vílchez, David...
Fuel.  305 (2021)  - p. 121518 , 2021
Link: https://doi.org/10.1016/..
 
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8

Elucidating the Activation Mechanism of AMPK by Direct Pan-..:

Aledavood, Elnaz ; Gheeraert, Aria ; Forte, Alessia...
Frontiers in Molecular Biosciences.  8 (2021)  - p. , 2021
Link: https://doi.org/10.3389/..
 
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9

Structural basis of the selective activation of enzyme isof..:

Aledavood, Elnaz ; Forte, Alessia ; Estarellas, Carolina.
Computational and Structural Biotechnology Journal.  19 (2021)  - p. 3394-3406 , 2021
Link: https://doi.org/10.1016/..
 
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10

Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Revers..:

Noble Jesus, Carlos ; Evans, Rhys ; Forth, Joe...
ACS Macro Letters.  10 (2021)  8 - p. 984-989 , 2021
Link: https://doi.org/10.1021/..
 
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11

Combining Machine Learning and Enhanced Sampling Techniques..:

Evans, Rhys ; Hovan, Ladislav ; Tribello, Gareth A....
Journal of Chemical Theory and Computation.  16 (2020)  7 - p. 4641-4654 , 2020
Link: https://doi.org/10.1021/..
 
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12

Understanding the Mechanism of Direct Activation of AMP-Kin..:

Aledavood, Elnaz ; Moraes, Gleiciane ; Lameira, Jeronimo...
Journal of Chemical Information and Modeling.  59 (2019)  6 - p. 2859-2870 , 2019
Link: https://doi.org/10.1021/..
 
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13

Modulating Ligand Dissociation through Methyl Isomerism in ..:

Estarellas, Carolina ; Scaffidi, Salvatore ; Saladino, Giorgio...
The Journal of Physical Chemistry Letters.  10 (2019)  23 - p. 7333-7339 , 2019
Link: https://doi.org/10.1021/..
 
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14

Generation and Reactions of an Octacyclic Hindered Pyramida..:

Camps, Pelayo ; Lozano, David ; Barbaraci, Carla...
The Journal of Organic Chemistry.  83 (2018)  10 - p. 5420-5430 , 2018
Link: https://doi.org/10.1021/..
 
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15

Multiple Multicomponent Reactions: Unexplored Substrates, S..:

Ghashghaei, Ouldouz ; Caputo, Samantha ; Sintes, Miquel...
Chemistry – A European Journal.  24 (2018)  54 - p. 14513-14521 , 2018
Link: https://doi.org/10.1002/..
 
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